Static and dynamic properties of hydrogen sulphide in hydroquinone clathrates

1988 ◽  
Vol 66 (4) ◽  
pp. 943-954 ◽  
Author(s):  
Harutoshi Ukegawa ◽  
Takasuke Matsuo ◽  
Hiroshi Suga ◽  
Alan J. Leadbetter ◽  
Richard C. Ward ◽  
...  

A variety of investigations has been undertaken on hydrogen sulphide hydroquinone clathrates, with the aim of achieving a better understanding of the motions of the guest molecules and of the phase transition near 8 K, Measurements have been made, over a wide temperature range including the phase transition, of heat capacities on H2S, D2S, and HDS clathrates, dielectric constants perpendicular and parallel to the trigonal axis of single crystal specimens, incoherent quasi-elastic neutron scattering, and neutron diffraction. All of the data are consistent with the H2S molecular dipole being able to rotate rather easily about an axis parallel to the trigonal crystal c axis. Rotations about the other axes are much more difficult. The rotation about the trigonal axis is almost free at high temperatures but there is evidence for three preferred orientations at temperatures just above the phase transition. No discrete energy states are observed at any temperature due to strong guest–cage and guest–guest interactions. The experiments provide direct evidence that the phase transition is associated with a cooperative freezing out of the dipole reorientations.

2018 ◽  
Vol 4 (11) ◽  
pp. eaat8632 ◽  
Author(s):  
Shuai Wei ◽  
Zach Evenson ◽  
Moritz Stolpe ◽  
Pierre Lucas ◽  
C. Austen Angell

The dynamic properties of liquid phase-change materials (PCMs), such as viscosity η and the atomic self-diffusion coefficientD, play an essential role in the ultrafast phase switching behavior of novel nonvolatile phase-change memory applications. To connect η toD, the Stokes-Einstein relation (SER) is commonly assumed to be valid at high temperatures near or above the melting temperatureTmand is often used for assessing liquid fragility (or crystal growth velocity) of technologically important PCMs. However, using quasi-elastic neutron scattering, we provide experimental evidence for a breakdown of the SER even at temperatures aboveTmin the high–atomic mobility state of a PCM, Ge1Sb2Te4. This implies that although viscosity may have strongly increased during cooling, diffusivity can remain high owing to early decoupling, being a favorable feature for the fast phase switching behavior of the high-fluidity PCM. We discuss the origin of the observation and propose the possible connection to a metal-semiconductor and fragile-strong transition hidden belowTm.


2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Teshome Gerbaba Edossa ◽  
Menberu Mengasha Woldemariam

Abstract The dynamic and thermodynamic properties of wurtzite (wz) and zinc-blend (zb) CdS are investigated within the density functional theory using different approximation methods such as LDA, PBE, and DFT+U. Hellmann–Feynman approach is implemented for the relaxation of atomic position for both phases. To guarantee the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The dynamic properties such as phonon dispersion, phonon density of state, frequency along with high symmetry points, static and dynamic polarizability, and dielectric constants are calculated. The obtained values are compared with previous theoretical results. DFT + U approximation gives a good result that is consistent with the available theory. Moreover, the vibrational energy, vibrational free energy, entropy, electron chemical potential, and constant-volume specific heat are obtained within LDA, PBE, and DFT + U approximations.


2016 ◽  
Vol 253 (6) ◽  
pp. 1069-1075 ◽  
Author(s):  
Smriti Sahu ◽  
Shivendra Kumar Pandey ◽  
Anbarasu Manivannan ◽  
Uday Prabhakarrao Deshpande ◽  
Vasant G. Sathe ◽  
...  

2000 ◽  
Vol 12 (5) ◽  
pp. 1314-1322 ◽  
Author(s):  
Matthias Müller ◽  
Alison J. Edwards ◽  
Keith Prout ◽  
W. Mark Simpson ◽  
Stephen J. Heyes

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